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PUBCHEM-ZINC06036013

 MMsINC code: MMs03505762
Type: Neutral
Formula: C25H36O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(CC3C(C)C)=CC(=O)CC1)C
InChI:   InChI=1/C25H36O3/c1-15(2)18-14-16-13-17(26)5-9-23(16,3)19-6-10-24(4)20(22(18)19)7-11-25(24)12-8-21(27)28-25/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19-,20-,22+,23-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -6.85297  SlogP: 5.4762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189909  Sterimol/B1: 2.16624  Sterimol/B2: 2.89389  Sterimol/B3: 4.80357
  Sterimol/B4: 7.56353  Sterimol/L: 16.1378 
 
 Surface and Volume Properties
  Accessible surface: 571.749  Positive charged surface: 366.859  Negative charged surface: 204.89  Volume: 384.5
  Hydrophobic surface: 410.159  Hydrophilic surface: 161.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.